(2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one

C28H36FN7O4S — CID 154970144

IUPAC(2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one
SMILESCN1CCCCS(=O)(=O)NC(C)(c2ccc(F)cc2)C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(O)C4)cc1n3n2
InChIInChI=1S/C28H36FN7O4S/c1-28(19-8-10-20(29)11-9-19)27(38)35-13-4-3-7-23(35)22-15-25-30-24(34-17-21(37)18-34)16-26(36(25)31-22)33(2)12-5-6-14-41(39,40)32-28/h8-11,15-16,21,23,32,37H,3-7,12-14,17-18H2,1-2H3/t23-,28?/m0/s1
InChIKeyAKLHOTWQLDLBNV-UHFKCPIBSA-N
MW585.71 g/mol
LogP2.17
Rot. Bonds2

About (2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one

(2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one (PubChem CID 154970144) has the molecular formula C28H36FN7O4S and a molecular weight of 585.71 g/mol. Its IUPAC name is (2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one.

Molecular Properties

Compound Name(2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one
PubChem CID154970144
Molecular FormulaC28H36FN7O4S
Molecular Weight585.71 g/mol
Exact Mass585.25
IUPAC Name(2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one
SMILESCN1CCCCS(=O)(=O)NC(C)(c2ccc(F)cc2)C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(O)C4)cc1n3n2
InChIInChI=1S/C28H36FN7O4S/c1-28(19-8-10-20(29)11-9-19)27(38)35-13-4-3-7-23(35)22-15-25-30-24(34-17-21(37)18-34)16-26(36(25)31-22)33(2)12-5-6-14-41(39,40)32-28/h8-11,15-16,21,23,32,37H,3-7,12-14,17-18H2,1-2H3/t23-,28?/m0/s1
InChIKeyAKLHOTWQLDLBNV-UHFKCPIBSA-N
XLogP2.17
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one?
The IUPAC name of (2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one (CID 154970144) is (2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one.
What is the SMILES notation for (2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one?
The canonical SMILES for (2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one is CN1CCCCS(=O)(=O)NC(C)(c2ccc(F)cc2)C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(O)C4)cc1n3n2.
What is the InChIKey of (2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one?
The InChIKey is AKLHOTWQLDLBNV-UHFKCPIBSA-N. The full InChI is InChI=1S/C28H36FN7O4S/c1-28(19-8-10-20(29)11-9-19)27(38)35-13-4-3-7-23(35)22-15-25-30-24(34-17-21(37)18-34)16-26(36(25)31-22)33(2)12-5-6-14-41(39,40)32-28/h8-11,15-16,21,23,32,37H,3-7,12-14,17-18H2,1-2H3/t23-,28?/m0/s1.
What are the key properties of (2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one?
(2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one has a molecular weight of 585.71 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-(4-fluorophenyl)-19-(3-hydroxyazetidin-1-yl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one is sourced from PubChem (CID 154970144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).